1KFZ | pdb_00001kfz

Solution Structure of C-terminal Sem-5 SH3 Domain (Ensemble of 16 Structures)


SOLUTION NMR
NMR Experiment
ExperimentTypeSample ContentsSolventIonic StrengthpHPressureTemperature (K)Spectrometer
13D 15N-NOESY-HSQC1mM Sem-5 SH3 domain, both 15N, and 15N,13C labeled, 50 mM sodium acetate buffer, 10 mM CaCl2, 100 mM NaCl, pH 4.8, 90%H2O, 10%D2O90%H20, 10%D2O100 mM NaCl4.8ambient298
23D 13C-NOESY-HSQC1mM Sem-5 SH3 domain, both 15N, and 15N,13C labeled, 50 mM sodium acetate buffer, 10 mM CaCl2, 100 mM NaCl, pH 4.8, 90%H2O, 10%D2O90%H20, 10%D2O100 mM NaCl4.8ambient298
3HNHA1mM Sem-5 SH3 domain, both 15N, and 15N,13C labeled, 50 mM sodium acetate buffer, 10 mM CaCl2, 100 mM NaCl, pH 4.8, 90%H2O, 10%D2O90%H20, 10%D2O100 mM NaCl4.8ambient298
NMR Spectrometer Information
SpectrometerManufacturerModelField Strength
1VarianUNITYPLUS400
NMR Refinement
MethodDetailsSoftware
distance geometry, simulated annealing, molecular dynamicsFelix
NMR Ensemble Information
Conformer Selection Criteriastructures with the least restraint violations,structures with the lowest energy
Conformers Calculated Total Number50
Conformers Submitted Total Number16
Representative Model2 (lowest energy)
Computation: NMR Software
#ClassificationVersionSoftware NameAuthor
1processingFelixv.98MSI
2collectionVNMR1.0Varian
3structure solutionCNS1.0Brunger, et al.
4refinementCNS1.0Brunger, et al.